PMID- 26616609
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20151201
LR  - 20151130
IS  - 1549-9618 (Print)
IS  - 1549-9618 (Linking)
VI  - 5
IP  - 9
DP  - 2009 Sep 8
TI  - All-Electron Scalar Relativistic Basis Sets for the Lanthanides.
PG  - 2229-38
LID - 10.1021/ct900090f [doi]
AB  - Segmented all-electron relativistically contracted (SARC) basis sets are 
      constructed for the elements 57La-71Lu and optimized for density functional 
      theory (DFT) applications. The basis sets are intended for use in combination 
      with the DKH2 or ZORA scalar relativistic Hamiltonians for which individually 
      optimized contractions are provided. Significant computational advantages can be 
      realized owing to the loose contraction of the SARC basis sets compared to 
      generally contracted basis sets, while their compact size allows them to replace 
      effective core potentials for routine studies of lanthanide complexes. The new 
      basis sets are evaluated in DFT calculations of the first four ionization 
      energies of the lanthanides. They yield results that accurately reproduce the 
      experimental trends, confirming a balanced treatment of different electronic 
      configurations. The performance of the basis sets is further assessed in 
      molecular systems with a comprehensive study of the lanthanide trihalides. 
      Despite their compact size, the SARC basis sets demonstrate consistent, 
      efficient, and reliable performance and will be especially useful in calculations 
      of molecular properties that require explicit treatment of the core electrons.
FAU - Pantazis, Dimitrios A
AU  - Pantazis DA
AD  - Lehrstuhl fur Theoretische Chemie, Institut fur Physikalische und Theoretische 
      Chemie, Universitat Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, and 
      Max-Planck-Institut fur Bioanorganische Chemie, Stiftstrasse 34-36, 45470 Mulheim 
      an der Ruhr, Germany.
FAU - Neese, Frank
AU  - Neese F
AD  - Lehrstuhl fur Theoretische Chemie, Institut fur Physikalische und Theoretische 
      Chemie, Universitat Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, and 
      Max-Planck-Institut fur Bioanorganische Chemie, Stiftstrasse 34-36, 45470 Mulheim 
      an der Ruhr, Germany.
LA  - eng
PT  - Journal Article
DEP - 20090812
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2009/09/08 00:00
MHDA- 2009/09/08 00:01
CRDT- 2015/12/01 06:00
PHST- 2015/12/01 06:00 [entrez]
PHST- 2009/09/08 00:00 [pubmed]
PHST- 2009/09/08 00:01 [medline]
AID - 10.1021/ct900090f [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2009 Sep 8;5(9):2229-38. doi: 10.1021/ct900090f. Epub 2009 
      Aug 12.